(E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one

C10H11F3N2O — CID 19563438

IUPAC(E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/CC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O/c1-2-15-7-5-8(14-15)9(16)4-3-6-10(11,12)13/h3-5,7H,2,6H2,1H3/b4-3+
InChIKeyPTRQIOWNRKSTMS-ONEGZZNKSA-N
MW232.21 g/mol
LogP2.59
Rot. Bonds4

About (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one

(E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one (PubChem CID 19563438) has the molecular formula C10H11F3N2O and a molecular weight of 232.21 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one
PubChem CID19563438
Molecular FormulaC10H11F3N2O
Molecular Weight232.21 g/mol
Exact Mass232.08
IUPAC Name(E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/CC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O/c1-2-15-7-5-8(14-15)9(16)4-3-6-10(11,12)13/h3-5,7H,2,6H2,1H3/b4-3+
InChIKeyPTRQIOWNRKSTMS-ONEGZZNKSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one
CID 19565437
(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19563446
(E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563331
N,1-diethylpyrazole-3-carboxamide
CID 19262384
(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563476
1-ethyl-N-prop-2-enylpyrazole-3-carboxamide
CID 19262174
1-ethyl-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19262208
2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one
CID 118673377
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565337
sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 140578642
(E)-3-(1-ethylpyrazol-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562866
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one (CID 19563438) is (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one is CCn1ccc(C(=O)/C=C/CC(F)(F)F)n1.
What is the InChIKey of (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one?
The InChIKey is PTRQIOWNRKSTMS-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-2-15-7-5-8(14-15)9(16)4-3-6-10(11,12)13/h3-5,7H,2,6H2,1H3/b4-3+.
What are the key properties of (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one?
(E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one has a molecular weight of 232.21 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one is sourced from PubChem (CID 19563438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).